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-8.982275 13.563136 8.895410 0.205150 C -9.447775 12.303033 9.350355 -0.146125 C -10.532364 12.611140 10.079801 0.186882 C 11.949466 11.629216 10.720946 -0.522626 C -6.513727 11.079506 10.049088 -0.517046 C -7.635945 10.476597 9.265892 0.208936 C -8.883543 10.953153 8.997149 -0.148481 C 14.021458 10.007788 8.238908 0.222822 C 12.686086 9.981184 7.624637 -0.527642 C -2.778747 10.174087 14.327868 -0.515937 C -2.825756 11.410928 15.164812 0.205202 C -2.448026 12.733095 14.817365 -0.146164 C 5.009270 -8.705339 15.880822 0.186943 C 5.291398 -7.195867 16.153405 -0.522663 C -3.419794 12.569041 11.715297 -0.517009 C -2.122037 13.047821 12.283498 0.208938 C -1.711386 13.163093 13.577306 -0.148473 C -0.444979 13.640759 13.525477 0.222814 C 8.350818 -8.232118 14.600451 -0.527660 C 2.681829 6.312863 14.466079 -0.515939 C 3.863594 6.680802 13.629135 0.205186 C 4.984242 7.477654 13.976582 -0.146197 C 5.796114 7.362383 12.913126 0.186966 C 7.125213 8.131523 12.640543 -0.522696 C 5.153531 6.506835 17.078650 -0.516903 C 5.172341 7.889956 16.510449 0.208915 C 5.144122 8.315520 15.216641 -0.148447 C 5.172340 9.668723 15.268471 0.222783 C 5.128451 10.670592 14.193497 -0.527648 C -0.007773 5.361888 6.376900 -0.515937 C 0.108219 5.353036 7.866506 0.205202 C -0.924647 5.388510 8.837822 -0.146165 C -0.272629 5.216738 9.999178 0.186944 C -0.855667 5.309847 11.442715 -0.522663 C -3.056238 3.604173 7.144738 -0.517009 C -3.250578 4.911943 7.843471 0.208938 C -2.385402 5.653385 8.590194 -0.148473 C -3.075022 6.752796 8.977953 0.222814 C -2.654967 7.918707 9.768827 -0.527660 C 0.105075 11.193592 3.102068 -0.515939 C -1.145654 12.004847 3.002249 0.205186 C -1.611142 13.028900 3.866067 -0.146197 C -2.695739 13.506560 3.234520 0.186965 C -3.723903 14.552776 3.764329 -0.522696 C 1.322915 14.245791 4.576318 -0.516903 C 0.200709 13.868987 5.490046 0.208915 C -1.046892 13.397968 5.211704 -0.148447 C -1.651875 13.214006 6.409533 0.222783 C -2.987243 12.695337 6.739703 -0.527648 C 5.057877 18.404021 3.221083 -0.515941 C 5.010848 18.510401 1.731476 0.205160 C 5.388565 17.548411 0.760160 -0.146145 C -2.827316 7.023307 18.794769 0.186921 C -2.545208 6.504622 17.351233 -0.522629 C 4.416820 14.943984 2.453244 -0.517004 C 5.714568 15.196664 1.754511 0.208914 C 6.125208 16.259491 1.007788 -0.148448 C 7.391610 15.975769 0.620030 0.222801 C 0.514235 5.677865 19.025121 -0.527661 C 18.355078 -1.711113 6.495915 -0.515950 C 19.536844 -2.619896 6.595734 0.205150 C 20.657481 -2.717433 5.731915 -0.146125 C -2.040639 -3.580772 6.363462 0.186882 C -8.548128 17.964061 5.833654 -0.522626 C -2.683239 0.454440 5.021664 -0.517046 C 20.845558 -0.729205 4.107937 0.208936 C 20.817343 -2.062456 4.386278 -0.148481 C 13.008963 19.471288 3.188450 0.222822 C 12.965070 18.039396 2.858279 -0.527642 C 7.828960 13.924456 11.364011 -0.515950 C 7.944943 15.218913 10.626886 0.205150 C 6.912070 16.042355 10.110515 -0.146125 C 15.400663 -5.031470 9.678606 0.186882 C 14.817614 -3.827893 8.876214 -0.522626 C 12.617091 -6.697179 12.502332 -0.517046 C 4.586151 15.419514 11.020404 0.208936 C 5.451313 15.695465 10.004937 -0.148481 C 4.761678 15.481557 8.858938 0.222822 C 5.181714 15.583505 7.453793 -0.527642 C 7.941763 8.172484 7.950969 -0.515941 C 6.691025 7.680405 7.298306 0.205160 C 6.225519 7.916455 5.979543 -0.146146 C 5.140920 7.130688 5.881644 0.186921 C 4.112742 7.066397 4.710690 -0.522629 C 9.159557 7.923091 4.570559 -0.517004 C 8.037349 8.902803 4.440027 0.208914 C 6.789756 8.897267 4.987112 -0.148448 C 6.184767 10.026594 4.547524 0.222801 C 4.849403 10.571867 4.831624 -0.527661 C 12.894480 4.670280 1.647014 -0.515939 C 12.847460 3.327059 2.299677 0.205186 C 13.225194 2.966883 3.618439 -0.146197 C 12.845895 1.682394 3.716339 0.186966 C 13.128019 0.691609 4.887293 -0.522691 C 12.253468 5.735363 5.027423 -0.516903 C 13.551218 5.003904 5.157956 0.208915 C 13.961851 3.825804 4.610871 -0.148447 C 15.228259 3.631860 5.050458 0.222783 C 16.187460 2.554616 4.766358 -0.527648 C 10.518473 -4.601387 17.429936 -0.515937 C 11.700249 -4.060543 18.167061 0.205202 C 12.820893 -4.759858 18.683433 -0.146164 C -9.877221 -3.781249 19.115342 0.186943 C -0.711537 7.152804 0.721768 -0.522663 C 12.990141 -6.960912 16.291615 -0.517009 C 13.008958 -7.160387 17.773544 0.208938 C 12.980756 -6.252702 18.789011 -0.148472 C 20.845554 4.108377 0.739045 0.222814 C -2.708320 4.538400 2.144189 -0.527660 C -3.926040 2.879462 17.740911 -0.515950 C -3.810057 1.593872 18.493393 0.205150 C -4.842930 0.734965 18.948337 -0.146125 C 3.645663 10.897658 0.481819 0.186882 C 3.062614 9.600984 1.122964 -0.522626 C 0.862091 14.175931 0.451105 -0.517046 C -7.168849 1.834371 18.863875 0.208936 C -6.303687 0.816973 18.595131 -0.148481 C -6.993322 -0.068544 17.836891 0.222822 C -6.573286 -1.336415 17.222620 -0.527642 C -3.813237 2.799603 11.053037 -0.515941 C -5.063975 2.480414 10.300555 0.205160 C -5.529481 1.220302 9.845610 -0.146146 C 16.895920 1.528395 9.116164 0.186921 C 15.867742 0.546459 8.475019 -0.522629 C -2.595443 -0.003238 9.146877 -0.517004 C -3.717651 -0.606132 9.930073 0.208914 C -4.965244 -0.129572 10.198816 -0.148448 C -5.570233 -1.074922 10.957057 0.222801 C 16.604403 -1.101515 11.571328 -0.527661 C 1.139480 -0.908738 4.868097 -0.515939 C 1.092460 0.328087 4.031153 0.205186 C 1.470194 1.650261 4.378600 -0.146197 C 1.090895 2.377278 3.315143 0.186966 C 1.373019 3.886744 3.042560 -0.522696 C 0.498468 1.486266 7.480668 -0.516903 C 1.796218 1.965034 6.912467 0.208915 C 2.206851 2.080283 5.618659 -0.148447 C 3.473259 2.557949 5.670488 0.222783 C 4.432460 2.850523 4.595514 -0.527648 C -1.236527 17.395506 4.729886 -0.515937 C -0.054751 17.763461 5.566830 0.205202 C 1.065893 18.560306 5.219383 -0.146164 C 1.877779 18.445056 6.282839 0.186943 C 11.043463 -2.951270 6.555422 -0.522663 C 1.235141 17.589430 2.117315 -0.517009 C 1.253958 18.972560 2.685516 0.208938 C 1.225756 19.398150 3.979324 -0.148472 C 9.090554 -1.414120 3.927494 0.222814 C 9.046680 -0.412230 5.002468 -0.527660 C 3.910560 -5.720787 12.819065 -0.515941 C 4.026533 -5.729667 11.329459 0.205160 C 2.993654 -5.694212 10.358143 -0.146145 C -4.190925 16.299466 9.196787 0.186921 C -4.773982 16.392547 7.753250 -0.522629 C -6.974496 14.686955 12.051227 -0.517004 C 0.667736 -6.170760 11.352494 0.208914 C 1.532902 -5.429332 10.605771 -0.148448 C 0.843277 -4.329928 10.218012 0.222801 C 1.263322 -3.164032 9.427138 -0.527661 C 4.023453 0.110980 16.093897 -0.515950 C 2.772725 0.922237 16.193716 0.205150 C 2.307225 1.946273 15.329898 -0.146125 C 1.222636 2.423945 15.961445 0.186882 C 0.194466 3.470150 15.431636 -0.522626 C 5.241273 3.163151 14.619647 -0.517046 C 4.119055 2.786329 13.705919 0.208936 C 2.871457 2.315316 13.984261 -0.148481 C 2.266458 2.131331 12.786432 0.222822 C 0.931086 1.612656 12.456262 -0.527642 C 8.976253 7.321406 15.974882 -0.515937 C 8.929244 7.427814 17.464489 0.205202 C 9.306974 6.465842 18.435805 -0.146165 C 16.764270 18.105869 0.401196 0.186944 C -6.463602 17.587210 1.844732 -0.522663 C 8.335206 3.861383 16.742721 -0.517009 C 9.632963 4.114076 17.441454 0.208938 C 10.043614 5.176918 18.188177 -0.148473 C -12.199979 4.893203 18.575935 0.222814 C -3.404182 16.760423 0.170844 -0.527660 C -9.073171 9.371681 12.700050 -0.515939 C -7.891406 8.462896 12.600231 0.205186 C -6.770758 8.365376 13.464050 -0.146197 C -5.958886 7.502025 12.832503 0.186965 C -4.629787 6.881397 13.362311 -0.522696 C -6.601469 11.537262 14.174301 -0.516903 C -6.582659 10.353634 15.088028 0.208915 C -6.610878 9.020378 14.809687 -0.148447 C -6.582660 8.388674 16.007515 0.222783 C -6.626549 6.956788 16.337686 -0.527648 C 11.747227 2.841687 7.831954 -0.515937 C 11.863219 4.136158 8.569079 0.205202 C 10.830353 4.959610 9.085450 -0.146164 C 11.482371 6.051264 9.517359 0.186943 C 10.899333 7.254856 10.319751 -0.522663 C 8.698762 4.385502 6.693633 -0.517009 C 8.504422 4.336752 8.175561 0.208938 C 9.369598 4.612721 9.191028 -0.148472 C 8.679978 4.398835 10.337027 0.222814 C 9.100033 4.500810 11.742172 -0.527660 C 11.860075 -2.910220 11.244996 -0.515939 C 10.609346 -3.402287 11.897659 0.205186 C 10.143858 -3.166213 13.216422 -0.146197 C 9.059261 -3.951978 13.314321 0.186966 C 8.031097 -4.016246 14.485275 -0.522691 C 13.077915 -3.159550 14.625406 -0.516903 C 11.955709 -2.179835 14.755938 0.208915 C 10.708108 -2.185381 14.208853 -0.148447 C 10.103125 -1.056046 14.648441 0.222783 C 8.767757 -0.510778 14.364341 -0.527648 C -6.697123 -6.412305 17.548951 -0.515941 C -6.744152 -7.755539 16.896288 0.205160 C -6.366435 -8.115740 15.577526 -0.146145 C 8.927684 12.765241 15.479626 0.186921 C 9.209792 11.774433 14.308672 -0.522629 C 16.171820 -5.347286 14.168542 -0.517004 C -6.040432 -6.078748 14.038009 0.208914 C -5.629792 -7.256837 14.585094 -0.148448 C -4.363390 -7.450789 14.145507 0.222801 C -11.240765 13.637442 14.429607 -0.527661 C 6.600078 6.481200 1.766029 -0.515950 C 7.781844 7.022031 1.028904 0.205150 C 8.902481 6.322705 0.512532 -0.146125 C 9.714361 7.301307 0.080623 0.186882 C 3.206872 -3.929763 18.474197 -0.522626 C 9.071761 4.121697 2.904350 -0.517046 C 9.090558 3.922194 1.422421 0.208936 C 9.062343 4.829860 0.406954 -0.148481 C 1.253963 -6.974191 18.456920 0.222822 C 1.210070 -6.544194 17.051776 -0.527642 N 16.969567 12.225368 0.228432 -0.209777 N 8.905713 -0.019772 18.712227 -0.222057 N 11.251941 12.664251 0.961718 -0.220465 N 11.378895 11.447373 1.591345 -0.209534 N -9.803551 14.532880 9.369551 -0.209809 N -10.823883 13.931094 10.081721 -0.221993 N -7.483923 9.288522 8.636265 -0.220477 N 14.836466 9.002582 8.006637 -0.209528 N -3.396257 11.425347 16.395274 -0.209807 N 4.482650 -9.446764 16.880932 -0.222055 N -1.098572 13.404677 11.473428 -0.220502 N -0.053154 13.792580 12.279659 -0.209494 N 4.067337 6.147711 12.398674 -0.209869 N 5.272615 6.618722 11.913016 -0.221991 N 5.167649 8.973855 17.320519 -0.220501 N 5.184888 10.088770 16.514289 -0.209503 N 1.296262 5.167960 8.494215 -0.209807 N 1.069007 5.132508 9.857128 -0.222055 N -4.421374 5.583555 7.747491 -0.220502 N -4.294410 6.737275 8.486536 -0.209495 N -1.966944 11.930583 1.925355 -0.209868 N -2.987274 12.848235 2.090441 -0.221991 N 0.352750 13.917764 6.833764 -0.220501 N -0.836854 13.515466 7.396205 -0.209503 N 4.440338 19.568797 1.103768 -0.209778 N -3.353935 8.260142 18.936819 -0.222057 N 6.738034 14.316695 1.850491 -0.220465 N 7.783442 14.820953 1.111446 -0.209534 N 19.740601 -3.418951 7.672627 -0.209809 N -2.564123 -4.075051 7.507542 -0.221993 N 20.840848 -0.569626 2.764219 -0.220477 N 13.021499 20.340165 2.201777 -0.209528 N 9.132983 15.855060 10.473319 -0.209808 N 16.742301 -5.112373 9.822575 -0.221993 N 3.415348 15.000582 10.486756 -0.220477 N 3.542293 15.063740 9.118083 -0.209528 N 5.869742 6.784925 7.901059 -0.209777 N 4.849401 6.469059 7.023804 -0.222057 N 8.189380 10.042102 3.725937 -0.220466 N 6.999778 10.730340 3.793123 -0.209534 N 12.276942 2.254244 1.696923 -0.209868 N 12.319262 1.186985 2.574179 -0.221992 N 14.574693 5.527016 5.872046 -0.220501 N 15.620101 4.634855 5.804860 -0.209503 N 11.904009 -2.728396 18.320629 -0.209807 N -10.400707 -2.543308 18.971372 -0.222055 N 13.004255 -8.403865 18.307192 -0.220502 N 20.858086 2.819452 0.479899 -0.209495 N -2.622017 1.142809 18.967533 -0.209809 N 4.987301 11.062791 0.483738 -0.221993 N -8.339652 1.581679 18.234247 -0.220477 N -8.212707 0.364788 17.604620 -0.209528 N -5.885258 3.450148 9.826414 -0.209777 N 16.604401 2.848349 9.114244 -0.222057 N -3.565620 -1.794195 10.559700 -0.220465 N -4.755222 -2.080124 11.189328 -0.209534 N 0.521942 0.342483 2.800691 -0.209869 N 0.564262 1.635834 2.315033 -0.221991 N 2.819693 2.321906 7.722537 -0.220501 N 3.865101 2.709794 6.916306 -0.209503 N 0.149009 17.230393 6.797291 -0.209807 N 1.354293 17.701414 7.282949 -0.222055 N 1.249255 20.056444 1.875446 -0.220502 N 9.103086 -0.994096 2.681676 -0.209494 N 5.214567 -5.914755 10.701750 -0.209778 N -2.849287 16.215239 9.338837 -0.222057 N -0.503059 -5.499145 11.448474 -0.220465 N -0.376105 -4.345439 10.709429 -0.209534 N 1.951449 0.847993 17.270610 -0.209809 N 0.931117 1.765641 17.105524 -0.221993 N 4.271077 2.835081 12.362201 -0.220477 N 3.081466 2.432772 11.799760 -0.209528 N 8.358743 8.486222 18.092197 -0.209807 N 16.237650 19.342701 0.259146 -0.222055 N 10.656428 3.234106 17.345474 -0.220502 N -11.808154 3.738378 18.084519 -0.209495 N -7.687663 7.663821 11.523338 -0.209868 N -6.482385 7.007724 11.688423 -0.221991 N -6.587351 10.513238 16.431746 -0.220501 N -6.570112 9.257570 16.994188 -0.209503 N 13.051262 4.772308 8.722646 -0.209807 N 12.824007 5.970358 9.373390 -0.222055 N 7.333626 3.917829 8.709209 -0.220502 N 7.460590 3.981014 10.077882 -0.209495 N 9.788056 -4.297778 11.294906 -0.209868 N 8.767726 -4.613628 12.172161 -0.221992 N 12.107750 -1.040523 15.470028 -0.220501 N 10.918146 -0.352285 15.402842 -0.209503 N -7.314662 -8.828342 17.499042 -0.209777 N 8.401065 12.269854 16.621786 -0.222057 N -5.016966 -5.555649 13.323919 -0.220466 N -3.971558 -6.447809 13.391105 -0.209534 N 7.985601 8.354174 0.875336 -0.209809 N 9.190877 8.539250 0.224593 -0.221993 N 9.085848 2.678706 0.888773 -0.220477 N 1.266499 -8.263111 18.716066 -0.209528 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Ag -4.698340 12.638096 0.993199 0.229116 261.792159 0.60363152E+04 0.25013002E+06 32.414172 25.942722 0.785446 1.886262 0.999493 93.887515 266.254540 0.353526 0.418110 -1.164326 -0.003552 0.054136 -0.027012 0.060606 -0.028764 0.061812 0.021414 0.018599 -0.100589 -0.084638 0.016557 0.068081 40.816399 66.126954 5.551430 22.988246 23.117711 3.971104 33.204533 -0.000010 2 Ag 9.499040 13.712567 0.981106 0.214512 280.192727 0.61541090E+04 0.25647237E+06 33.829053 26.271902 0.667801 1.850326 0.999418 94.823764 270.457303 0.349447 0.420580 -1.161587 0.009272 0.002978 -0.041230 0.042365 -0.045058 -0.059414 -0.043927 0.038472 -0.034440 -0.100200 0.029398 0.070802 42.782495 68.279024 -24.918136 -3.844063 38.755775 1.744167 21.312687 -0.000003 3 Ag -10.028461 16.407185 8.604783 0.229131 261.716710 0.60339197E+04 0.25001024E+06 32.409246 25.938122 0.785242 1.886211 0.999492 93.887994 266.259891 0.353540 0.418128 -1.164294 0.052231 0.014687 0.027004 0.060606 -0.028186 0.000899 -0.064855 0.021784 -0.100486 -0.083990 0.016096 0.067894 40.811298 24.402714 -9.196607 3.918901 64.829368 -22.996709 33.201813 -0.000010 4 Ag -5.911266 7.985303 8.616877 0.214515 280.302682 0.61573582E+04 0.25662599E+06 33.831846 26.275073 0.667738 1.850301 0.999418 94.816765 270.393042 0.349523 0.420460 -1.161741 -0.000252 0.009754 0.041169 0.042309 -0.047109 0.021954 0.071167 0.026718 -0.033989 -0.100771 0.029780 0.070991 42.784648 57.699731 -28.658187 -2.925264 49.339835 3.042876 21.314377 -0.000003 5 Ag -3.580417 9.840306 17.661056 0.229152 261.822663 0.60370028E+04 0.25015617E+06 32.412676 25.941420 0.785478 1.886276 0.999493 93.880666 266.200939 0.353605 0.418020 -1.164433 -0.046334 -0.018821 -0.034137 0.060551 -0.007883 0.031867 -0.021031 -0.106143 0.142038 -0.084517 0.016559 0.067958 40.814785 20.794849 -1.035559 0.680471 55.096961 -27.577291 46.552546 -0.000010 6 Ag -0.992634 13.520916 9.436928 0.214518 280.339659 0.61585287E+04 0.25669850E+06 33.840238 26.281765 0.667670 1.850288 0.999418 94.824917 270.468466 0.349379 0.420594 -1.161597 -0.038163 0.017463 0.005849 0.042375 0.008889 -0.020478 0.011109 0.143292 0.165758 -0.100816 0.029875 0.070942 42.794371 23.335051 2.053692 -6.627069 23.098678 -2.188669 81.949384 -0.000003 7 Ag 2.634313 5.445718 11.132892 0.229146 261.841241 0.60378263E+04 0.25020967E+06 32.419162 25.947049 0.785290 1.886222 0.999492 93.889361 266.273598 0.353473 0.418145 -1.164296 -0.002285 -0.049989 0.034177 0.060599 0.027312 0.030896 -0.022384 0.092801 0.142398 -0.084530 0.016083 0.068446 40.821897 51.944986 9.976509 26.229758 23.960119 8.552050 46.560586 -0.000010 8 Ag 13.078535 20.195073 0.161054 0.214494 280.329376 0.61582783E+04 0.25668451E+06 33.838847 26.280767 0.667683 1.850290 0.999418 94.824774 270.462930 0.349396 0.420579 -1.161611 0.029156 -0.030179 -0.005801 0.042361 -0.038118 -0.016897 0.016202 -0.122606 0.165477 -0.100677 0.029384 0.071293 42.792534 21.833205 1.523261 -0.144593 24.598235 6.974427 81.946161 -0.000003 9 Ag 3.138345 5.623897 7.754402 0.229151 261.822722 0.60370028E+04 0.25015617E+06 32.412680 25.941420 0.785477 1.886276 0.999492 93.880668 266.200944 0.353605 0.418020 -1.164433 -0.003557 -0.050402 -0.033368 0.060551 0.067842 -0.005623 0.007670 0.067545 0.047017 -0.084517 0.016559 0.067958 40.814796 66.122371 17.132576 -16.303188 27.243459 -6.354334 29.078558 -0.000010 10 Ag 17.335712 5.076179 6.829924 0.214517 280.339856 0.61585308E+04 0.25669861E+06 33.840254 26.281771 0.667670 1.850288 0.999418 94.824929 270.468534 0.349379 0.420594 -1.161597 0.009265 -0.037203 0.018048 0.042374 -0.028884 0.069168 0.021760 -0.000913 -0.153066 -0.100817 0.029875 0.070942 42.794397 68.296856 9.130127 23.505340 24.170870 6.682264 35.915466 -0.000003 11 Ag -2.191871 10.331111 0.684528 0.229146 261.841326 0.60378272E+04 0.25020972E+06 32.419169 25.947051 0.785289 1.886222 0.999492 93.889373 266.273655 0.353473 0.418145 -1.164296 0.052232 0.016042 -0.026204 0.060599 0.014836 0.024423 0.050108 -0.004970 -0.180358 -0.084529 0.016083 0.068446 40.821906 24.410971 7.992966 6.006673 61.038472 25.197891 37.016275 -0.000010 12 Ag 1.925422 14.552594 7.972084 0.214494 280.329451 0.61582784E+04 0.25668451E+06 33.838853 26.280767 0.667682 1.850290 0.999418 94.824775 270.462940 0.349396 0.420579 -1.161611 -0.000229 0.030843 -0.029036 0.042361 0.042616 0.030208 -0.033294 0.091388 0.159343 -0.100677 0.029384 0.071293 42.792546 57.712043 11.798087 26.284245 25.690872 10.615299 44.974723 -0.000003 13 Ag 12.092770 -0.707948 1.843580 0.229116 261.792188 0.60363175E+04 0.25013015E+06 32.414179 25.942732 0.785443 1.886261 0.999493 93.887519 266.254600 0.353526 0.418110 -1.164326 -0.046390 -0.020169 0.033377 0.060604 0.031485 -0.008637 0.003306 -0.138180 0.047282 -0.084639 0.016555 0.068083 40.816400 20.795556 1.105966 0.556127 72.575266 17.487095 29.078379 -0.000010 14 Ag 6.843985 12.494924 2.768058 0.214512 280.192660 0.61541094E+04 0.25647239E+06 33.829052 26.271905 0.667791 1.850324 0.999418 94.823750 270.457272 0.349447 0.420581 -1.161587 -0.038159 -0.003657 -0.018033 0.042364 -0.022159 0.003024 -0.071829 0.037199 -0.153114 -0.100204 0.029399 0.070805 42.782491 23.326156 -6.763257 1.535060 69.115703 -24.384718 35.905614 -0.000003 15 Ag 18.307594 -4.164143 8.913454 0.229129 261.717188 0.60339332E+04 0.25001094E+06 32.409283 25.938152 0.785247 1.886212 0.999492 93.888081 266.260237 0.353540 0.418128 -1.164294 -0.002287 0.054592 0.026221 0.060605 0.013095 -0.038654 -0.039079 -0.014913 -0.180437 -0.083990 0.016096 0.067894 40.811344 51.931762 17.724979 -21.751238 33.494997 -14.059524 37.007274 -0.000010 16 Ag 20.915138 1.124691 1.625898 0.214514 280.302720 0.61573568E+04 0.25662592E+06 33.831848 26.275071 0.667737 1.850301 0.999418 94.816768 270.393056 0.349523 0.420460 -1.161741 0.029100 0.010021 0.029032 0.042309 0.004486 0.042006 -0.016778 -0.124347 0.159086 -0.100771 0.029781 0.070990 42.784653 21.828546 -0.886726 -1.246375 61.556524 -28.316327 44.968890 -0.000003 17 Ag 10.975066 14.986395 10.448364 0.229128 261.717144 0.60339317E+04 0.25001087E+06 32.409279 25.938149 0.785253 1.886213 0.999492 93.888076 266.260212 0.353540 0.418128 -1.164294 -0.003563 -0.003685 0.060388 0.060605 -0.038829 -0.055636 -0.028140 0.031255 -0.062193 -0.083990 0.016096 0.067894 40.811338 66.118059 -22.684009 -6.685703 34.118690 2.382641 22.197267 -0.000010 18 Ag 1.662446 14.459642 11.384935 0.214514 280.302638 0.61573608E+04 0.25662612E+06 33.831843 26.275079 0.667747 1.850303 0.999418 94.816777 270.393081 0.349522 0.420460 -1.161741 0.009280 0.034146 0.023194 0.042309 0.074289 -0.009115 0.023174 0.075240 0.076413 -0.100772 0.029781 0.070991 42.784633 68.281291 15.787281 -19.656990 27.185257 -8.425204 32.887352 -0.000003 19 Ag 5.644842 6.510093 9.906654 0.229115 261.792339 0.60363220E+04 0.25013038E+06 32.414190 25.942740 0.785444 1.886261 0.999493 93.887546 266.254689 0.353526 0.418110 -1.164326 0.052224 -0.030742 -0.000778 0.060605 0.013750 -0.024644 0.015627 0.107929 0.158122 -0.084638 0.016557 0.068081 40.816418 24.407162 1.205527 -9.925536 21.196549 -2.198327 76.845543 -0.000010 20 Ag 9.762038 10.710491 2.607004 0.214512 280.192460 0.61541029E+04 0.25647205E+06 33.829035 26.271889 0.667799 1.850326 0.999418 94.823715 270.457117 0.349447 0.420580 -1.161587 -0.000282 -0.040574 -0.012184 0.042364 0.004853 -0.051625 -0.037002 -0.031574 -0.209324 -0.100199 0.029398 0.070802 42.782475 57.697900 16.863089 -23.356749 30.953639 -13.656157 39.695885 -0.000003 21 Ag 4.256185 -9.131995 18.887294 0.229145 261.841501 0.60378300E+04 0.25020987E+06 32.419183 25.947059 0.785288 1.886221 0.999492 93.889391 266.273738 0.353473 0.418145 -1.164296 -0.046368 0.039007 0.000791 0.060599 -0.023235 -0.022562 0.018604 -0.101204 0.158322 -0.084529 0.016083 0.068446 40.821927 20.798920 -0.071498 -1.236573 24.811917 10.090301 76.854945 -0.000010 22 Ag 14.680659 7.232548 6.990978 0.214493 280.329458 0.61582809E+04 0.25668464E+06 33.838855 26.280773 0.667682 1.850290 0.999418 94.824784 270.462981 0.349396 0.420579 -1.161611 -0.038171 -0.013738 0.012194 0.042361 0.013665 0.018147 0.061582 0.018376 -0.209231 -0.100676 0.029384 0.071292 42.792542 23.333605 4.709540 5.090419 65.339326 26.576059 39.704694 -0.000003 23 Ag 10.471002 -1.281212 18.345584 0.229150 261.822692 0.60370063E+04 0.25015635E+06 32.412681 25.941429 0.785477 1.886276 0.999492 93.880677 266.200988 0.353605 0.418020 -1.164433 -0.002300 -0.004585 -0.060333 0.060551 -0.039984 0.008353 0.062288 0.024474 -0.061938 -0.084516 0.016559 0.067958 40.814785 51.936583 -27.700547 -4.474989 48.308508 5.509286 22.199266 -0.000010 24 Ag 5.241952 11.928624 17.409013 0.214517 280.339697 0.61585313E+04 0.25669863E+06 33.840243 26.281772 0.667670 1.850288 0.999418 94.824925 270.468509 0.349379 0.420594 -1.161597 0.029185 0.020145 -0.023195 0.042375 0.034040 -0.024362 0.001536 -0.152311 0.076695 -0.100816 0.029875 0.070941 42.794372 21.834129 -0.635504 1.391747 73.655125 21.343992 32.893862 -0.000003 25 Ag -0.779934 1.555523 18.202766 0.229131 261.716765 0.60339196E+04 0.25001024E+06 32.409249 25.938122 0.785242 1.886211 0.999492 93.887995 266.259892 0.353540 0.418128 -1.164294 -0.003563 0.054140 0.027004 0.060606 -0.028768 -0.061446 -0.020770 0.018488 -0.100486 -0.083990 0.016096 0.067894 40.811307 66.118011 5.551801 -22.987822 23.114099 -3.970712 33.201811 -0.000010 26 Ag -10.092554 2.629995 18.214859 0.214515 280.302688 0.61573581E+04 0.25662598E+06 33.831846 26.275073 0.667738 1.850301 0.999418 94.816763 270.393030 0.349523 0.420460 -1.161741 0.009280 0.003014 0.041169 0.042309 -0.045037 0.059779 0.044420 0.038439 -0.033989 -0.100771 0.029780 0.070991 42.784647 68.281322 -24.917078 3.843928 38.758248 -1.743687 21.314371 -0.000003 27 Ag -6.110158 5.324468 10.591182 0.229116 261.792111 0.60363162E+04 0.25013007E+06 32.414169 25.942725 0.785445 1.886262 0.999493 93.887516 266.254545 0.353526 0.418110 -1.164326 0.052224 0.014697 -0.027012 0.060606 -0.028217 -0.000414 0.065415 0.021692 -0.100588 -0.084638 0.016557 0.068081 40.816390 24.407147 -9.198558 -3.918662 64.837491 22.997240 33.204533 -0.000010 28 Ag -1.992962 -3.097414 10.579088 0.214512 280.192628 0.61541080E+04 0.25647231E+06 33.829045 26.271899 0.667804 1.850327 0.999418 94.823757 270.457265 0.349447 0.420580 -1.161587 -0.000283 0.009735 -0.041230 0.042365 -0.047136 -0.021610 -0.070658 0.026717 -0.034440 -0.100200 0.029398 0.070802 42.782481 57.697924 -28.659052 2.925760 49.336833 -3.042839 21.312687 -0.000003 29 Ag -7.498815 20.922889 1.534909 0.229146 261.841279 0.60378239E+04 0.25020954E+06 32.419164 25.947043 0.785290 1.886222 0.999492 93.889360 266.273595 0.353473 0.418145 -1.164296 -0.046368 -0.018818 0.034177 0.060599 -0.007921 -0.031403 0.021668 -0.106512 0.142399 -0.084529 0.016083 0.068446 40.821904 20.798907 -1.035168 -0.680202 55.106222 27.580352 46.560583 -0.000010 30 Ag 2.925659 2.438183 9.759037 0.214494 280.329387 0.61582788E+04 0.25668453E+06 33.838848 26.280768 0.667683 1.850290 0.999418 94.824775 270.462935 0.349396 0.420579 -1.161611 -0.038171 0.017429 -0.005801 0.042361 0.008884 0.020908 -0.010529 0.143278 0.165478 -0.100677 0.029385 0.071293 42.792536 23.333599 2.053724 6.623777 23.097848 2.188465 81.946163 -0.000003 31 Ag -1.283998 16.528425 8.063073 0.229152 261.822695 0.60370044E+04 0.25015625E+06 32.412680 25.941424 0.785478 1.886276 0.999493 93.880667 266.200941 0.353605 0.418020 -1.164433 -0.002300 -0.049958 -0.034137 0.060551 0.027226 -0.030451 0.023034 0.092467 0.142038 -0.084517 0.016559 0.067958 40.814790 51.936581 9.974576 -26.226977 23.955233 -8.550783 46.552556 -0.000010 32 Ag -6.513048 9.112516 19.034911 0.214518 280.339621 0.61585288E+04 0.25669850E+06 33.840236 26.281765 0.667670 1.850288 0.999418 94.824918 270.468472 0.349379 0.420594 -1.161597 0.029186 -0.030160 0.005849 0.042375 -0.038118 0.017299 -0.015604 -0.122624 0.165758 -0.100816 0.029875 0.070941 42.794362 21.834125 1.523041 0.145497 24.599599 -6.977611 81.949361 -0.000003 33 Ag 7.056660 -5.458804 11.441563 0.229116 261.792264 0.60363181E+04 0.25013018E+06 32.414185 25.942733 0.785443 1.886261 0.999493 93.887519 266.254600 0.353526 0.418110 -1.164326 -0.003552 -0.050460 0.033376 0.060604 0.067914 0.005996 -0.007041 0.067896 0.047282 -0.084639 0.016555 0.068084 40.816413 66.126977 17.132849 16.301642 27.243877 6.353293 29.078384 -0.000010 34 Ag -2.255960 -6.006504 12.366041 0.214512 280.192672 0.61541076E+04 0.25647230E+06 33.829051 26.271901 0.667791 1.850324 0.999418 94.823750 270.457267 0.349447 0.420581 -1.161587 0.009272 -0.037196 -0.018033 0.042364 -0.028925 -0.068730 -0.021091 -0.001077 -0.153114 -0.100204 0.029399 0.070805 42.782491 68.279029 9.129782 -23.501849 24.162835 -6.680878 35.905610 -0.000003 35 Ag 1.726539 -0.751456 18.511437 0.229129 261.717137 0.60339344E+04 0.25001101E+06 32.409281 25.938155 0.785247 1.886212 0.999492 93.888081 266.260240 0.353540 0.418128 -1.164294 0.052232 0.016041 0.026221 0.060605 0.014872 -0.023960 -0.049469 -0.004862 -0.180437 -0.083990 0.016096 0.067894 40.811337 24.402742 7.992112 -6.005122 61.024003 -25.193734 37.007266 -0.000010 36 Ag 5.843734 3.469889 11.223881 0.214514 280.302749 0.61573579E+04 0.25662598E+06 33.831851 26.275073 0.667737 1.850301 0.999418 94.816767 270.393054 0.349523 0.420460 -1.161741 -0.000252 0.030776 0.029032 0.042309 0.042567 -0.029820 0.034011 0.091076 0.159086 -0.100771 0.029781 0.070990 42.784658 57.699757 11.795503 -26.281469 25.685338 -10.613764 44.968878 -0.000003 37 Ag 8.174583 10.374934 17.352385 0.229151 261.822638 0.60370045E+04 0.25015626E+06 32.412676 25.941424 0.785477 1.886276 0.999492 93.880670 266.200953 0.353605 0.418020 -1.164433 -0.046334 -0.020154 -0.033368 0.060551 0.031539 0.009106 -0.002745 -0.137817 0.047018 -0.084517 0.016559 0.067958 40.814781 20.794850 1.107063 -0.556589 72.570942 -17.488883 29.078550 -0.000010 38 Ag 10.762366 1.412317 16.427907 0.214517 280.339794 0.61585313E+04 0.25669864E+06 33.840250 26.281772 0.667670 1.850288 0.999418 94.824929 270.468531 0.349379 0.420594 -1.161597 -0.038163 -0.003666 0.018048 0.042374 -0.022178 -0.002541 0.072466 0.037019 -0.153066 -0.100817 0.029875 0.070942 42.794388 23.335057 -6.766069 -1.534922 69.132639 24.388469 35.915467 -0.000003 39 Ag 14.389313 6.918606 10.282511 0.229146 261.841307 0.60378285E+04 0.25020978E+06 32.419169 25.947054 0.785289 1.886222 0.999492 93.889373 266.273651 0.353473 0.418145 -1.164296 -0.002286 0.054592 -0.026204 0.060599 0.013101 0.039101 0.039729 -0.014784 -0.180358 -0.084529 0.016083 0.068446 40.821903 51.944998 17.727589 21.754626 33.504442 14.062352 37.016270 -0.000010 40 Ag 1.323535 -9.957893 17.570067 0.214494 280.329368 0.61582791E+04 0.25668455E+06 33.838847 26.280769 0.667682 1.850290 0.999418 94.824774 270.462934 0.349396 0.420579 -1.161611 0.029156 0.010065 -0.029036 0.042361 0.004426 -0.041460 0.017383 -0.124651 0.159343 -0.100677 0.029384 0.071293 42.792532 21.833205 -0.886842 1.246894 61.569680 28.319434 44.974711 -0.000003 41 Ag 14.893345 3.903644 8.747601 0.229150 261.822823 0.60370056E+04 0.25015632E+06 32.412690 25.941428 0.785477 1.886276 0.999492 93.880679 266.201003 0.353605 0.418020 -1.164433 -0.003557 -0.003697 -0.060333 0.060551 -0.038790 0.055941 0.028638 0.031227 -0.061938 -0.084516 0.016559 0.067958 40.814808 66.122387 -22.685201 6.685865 34.122762 -2.382660 22.199275 -0.000010 42 Ag 5.580712 3.376873 7.811030 0.214517 280.339719 0.61585298E+04 0.25669856E+06 33.840244 26.281768 0.667670 1.850288 0.999418 94.824923 270.468501 0.349379 0.420594 -1.161597 0.009264 0.034231 -0.023195 0.042375 0.074342 0.009569 -0.022457 0.075675 0.076695 -0.100816 0.029875 0.070941 42.794377 68.296810 15.791335 19.659432 27.192462 8.426742 32.893860 -0.000003 43 Ag 9.563129 -4.572649 9.289311 0.229145 261.841430 0.60378321E+04 0.25020997E+06 32.419180 25.947063 0.785288 1.886221 0.999492 93.889392 266.273743 0.353473 0.418145 -1.164296 0.052232 -0.030714 0.000791 0.060599 0.013733 0.025060 -0.015070 0.107923 0.158322 -0.084529 0.016083 0.068446 40.821914 24.410978 1.205540 9.925435 21.199860 2.197544 76.854906 -0.000010 44 Ag -9.829578 -0.372112 16.588961 0.214493 280.329432 0.61582814E+04 0.25668467E+06 33.838853 26.280775 0.667682 1.850290 0.999418 94.824783 270.462978 0.349396 0.420579 -1.161611 -0.000229 -0.040567 0.012194 0.042361 0.004853 0.052011 0.037636 -0.031470 -0.209231 -0.100676 0.029384 0.071292 42.792537 57.712018 16.863993 23.359387 30.960904 13.657884 39.704689 -0.000003 45 Ag 0.337770 1.950564 0.308671 0.229115 261.792376 0.60363210E+04 0.25013033E+06 32.414192 25.942738 0.785444 1.886261 0.999493 93.887546 266.254694 0.353526 0.418110 -1.164326 -0.046391 0.038990 -0.000778 0.060605 -0.023224 0.022948 -0.018026 -0.101230 0.158122 -0.084638 0.016557 0.068081 40.816423 20.795565 -0.071351 1.235865 24.808156 -10.090671 76.845549 -0.000010 46 Ag -4.911015 -3.850138 12.204987 0.214512 280.192550 0.61541004E+04 0.25647192E+06 33.829040 26.271884 0.667799 1.850326 0.999418 94.823713 270.457111 0.349447 0.420580 -1.161587 -0.038159 -0.013790 -0.012184 0.042364 0.013698 -0.017678 -0.061006 0.018457 -0.209324 -0.100199 0.029398 0.070802 42.782489 23.326143 4.710986 -5.089666 65.325430 -26.573010 39.695894 -0.000003 47 Ag 6.552594 9.801358 0.850381 0.229128 261.717124 0.60339325E+04 0.25001091E+06 32.409278 25.938151 0.785252 1.886213 0.999492 93.888077 266.260217 0.353540 0.418128 -1.164294 -0.002287 -0.004588 0.060388 0.060605 -0.040023 -0.007986 -0.061834 0.024501 -0.062193 -0.083990 0.016096 0.067894 40.811334 51.931738 -27.699555 4.474925 48.304996 -5.509152 22.197267 -0.000010 48 Ag 9.160138 0.845740 1.786952 0.214514 280.302706 0.61573603E+04 0.25662610E+06 33.831848 26.275078 0.667746 1.850303 0.999418 94.816778 270.393088 0.349522 0.420460 -1.161741 0.029100 0.020132 0.023194 0.042309 0.034135 0.024887 -0.000869 -0.151906 0.076413 -0.100771 0.029781 0.070990 42.784645 21.828549 -0.636038 -1.391111 73.638022 -21.341195 32.887362 -0.000003 49 H 14.783155 14.024111 1.854330 0.170815 0.954108 0.68913388E+01 0.64163412E+02 1.519765 1.469684 -0.898102 2.470542 0.999412 3.007875 7.791176 0.559689 1.175372 -0.735608 -0.015195 -0.004411 0.004948 0.016577 -0.000825 -0.004669 0.001674 0.003527 -0.002556 -0.004504 -0.001453 0.005957 1.527355 1.911141 -0.010918 -0.220734 1.300028 0.062128 1.370895 0.000001 50 H 15.798783 14.705690 0.846542 0.169079 0.876194 0.64090184E+01 0.60195491E+02 1.585902 1.535334 -0.902442 2.472822 0.998479 3.365684 9.559155 0.472812 1.379258 -0.688038 0.003147 0.008218 -0.014334 0.016819 -0.000949 -0.000400 -0.002264 -0.009828 0.013645 -0.007312 0.001258 0.006054 1.603174 1.329464 0.149930 -0.058428 1.911986 -0.361721 1.568073 0.000001 51 H 16.337951 13.991974 2.151868 0.157070 1.101140 0.81964119E+01 0.80174021E+02 1.703396 1.624299 -1.066429 2.372966 0.999001 3.328572 9.011435 0.518748 1.207090 -0.726373 0.007728 -0.005185 0.009129 0.013036 -0.001101 0.001976 0.000108 -0.004333 0.013852 -0.005129 0.000098 0.005031 1.735622 1.890529 0.076381 0.521822 1.438750 0.098914 1.877587 0.000002 52 H 6.031215 -1.534786 18.264961 0.164804 0.934495 0.66739886E+01 0.63072993E+02 1.626970 1.543283 -1.081933 2.384799 0.997254 3.392200 9.540587 0.484297 1.338249 -0.695989 -0.013945 0.002635 0.006464 0.015595 0.002731 -0.002236 0.003234 0.002900 -0.001586 -0.005770 0.002370 0.003399 1.669428 2.236422 0.055373 -0.207020 1.374965 0.006247 1.396896 0.000000 53 H 7.430842 -2.255162 18.441564 0.160262 1.074379 0.81317349E+01 0.79352194E+02 1.677972 1.621868 -1.020107 2.400614 0.999037 3.265281 8.818019 0.517430 1.213051 -0.725769 0.007405 -0.008689 0.009376 0.014773 0.001361 0.005112 -0.002597 -0.009248 0.001968 -0.008473 0.002628 0.005845 1.691696 1.639838 -0.351409 0.073787 1.986515 -0.171198 1.448736 0.000001 54 H 7.117370 -1.455001 17.113203 0.160677 0.917801 0.66064975E+01 0.61899775E+02 1.575653 1.511345 -0.812236 2.503736 0.999698 3.254012 8.933676 0.504198 1.296544 -0.705792 0.003548 0.004514 -0.013491 0.014662 0.003468 0.000275 -0.000973 -0.000330 0.013541 -0.005802 0.001139 0.004663 1.593678 1.367575 -0.028101 -0.198169 1.314333 0.051879 2.099125 0.000000 55 H 3.982729 3.275121 18.222730 0.162269 1.008481 0.75083584E+01 0.73487436E+02 1.749047 1.666692 -1.125999 2.358016 0.996941 3.585995 10.452352 0.451067 1.387385 -0.685910 -0.016004 -0.005095 -0.007018 0.018203 0.002970 0.005592 -0.002899 0.006565 -0.008519 -0.008286 0.000424 0.007862 1.790442 2.087852 -0.132031 0.430864 1.528742 -0.155426 1.754732 0.000001 56 H 5.540656 2.991402 18.153624 0.164822 0.858307 0.62199002E+01 0.58027965E+02 1.567603 1.514599 -0.914184 2.462393 0.998626 3.386679 9.610596 0.474689 1.383067 -0.687036 0.012089 -0.006526 -0.006655 0.015266 0.000035 -0.003871 -0.000508 0.001376 0.002590 -0.003369 -0.001102 0.004471 1.591560 1.837080 0.012095 -0.333149 1.340063 -0.054088 1.597538 0.000001 57 H 12.778527 14.912930 0.161246 0.165226 0.921420 0.67366480E+01 0.63323464E+02 1.574387 1.523163 -0.768410 2.528738 0.999875 3.199770 8.751759 0.504551 1.291457 -0.707650 0.001585 0.005971 0.013664 0.014995 0.002558 0.000535 0.004359 -0.006049 0.017384 -0.006954 -0.001412 0.008365 1.593716 1.362951 0.139241 0.112351 1.869736 0.324276 1.548462 0.000001 58 H 12.433701 9.032445 1.677727 0.160116 0.978266 0.71297860E+01 0.68512057E+02 1.681190 1.597827 -1.033039 2.399002 0.998289 3.442697 9.767962 0.474680 1.342810 -0.695302 -0.011871 -0.005697 -0.007266 0.015039 0.002295 0.006083 0.000352 -0.002218 -0.014132 -0.008576 0.002031 0.006545 1.719135 1.702610 0.478126 0.124309 2.023700 0.137419 1.431095 0.000001 59 H 12.968174 9.824873 2.938902 0.166643 1.014715 0.74197431E+01 0.70710098E+02 1.615283 1.548166 -0.915238 2.457500 0.999437 3.138363 8.354476 0.530562 1.211371 -0.726580 -0.000371 0.009894 0.012260 0.015759 -0.000489 0.001877 0.005259 -0.008453 0.005408 -0.006087 -0.001848 0.007935 1.634990 1.306757 0.012147 -0.033088 1.355492 -0.076911 2.242722 0.000000 60 H 13.930507 9.546685 1.712280 0.170453 0.981557 0.71458954E+01 0.67445837E+02 1.579477 1.520863 -0.924080 2.461512 0.999113 3.073186 8.134768 0.534629 1.213822 -0.726399 0.016324 0.002603 -0.007584 0.018187 -0.004014 -0.002889 -0.000761 0.004334 -0.008572 -0.005323 -0.001161 0.006484 1.589490 2.001094 -0.117886 -0.240277 1.367806 -0.020514 1.399570 -0.000001 61 H -7.378903 13.071051 7.743652 0.170836 0.953521 0.68860029E+01 0.64101207E+02 1.519077 1.469056 -0.898060 2.470566 0.999412 3.007508 7.789421 0.559843 1.175278 -0.735624 0.000900 -0.015792 -0.004944 0.016572 -0.001754 -0.003129 0.003867 -0.001715 -0.002546 -0.004512 -0.001464 0.005975 1.526653 1.374189 -0.200381 -0.132036 1.835448 0.187255 1.370322 0.000001 62 H -7.074829 14.255805 8.751440 0.169086 0.876174 0.64088948E+01 0.60194415E+02 1.585919 1.535353 -0.902398 2.472839 0.998479 3.365697 9.559393 0.472790 1.379319 -0.688026 0.006700 0.005707 0.014332 0.016819 0.002352 0.002023 0.001157 0.008828 0.013656 -0.007313 0.001231 0.006082 1.603194 1.753082 0.299684 0.321555 1.488432 0.175636 1.568069 0.000001 63 H -7.927466 14.526212 7.446115 0.157058 1.100977 0.81948888E+01 0.80154923E+02 1.703174 1.624106 -1.066328 2.373013 0.999001 3.328429 9.010637 0.518803 1.207027 -0.726386 -0.007465 0.005563 -0.009138 0.013045 0.000502 0.000575 -0.001871 0.004763 0.013838 -0.005120 0.000100 0.005020 1.735388 1.440779 -0.082540 0.080671 1.888023 -0.524825 1.877362 0.000002 64 H 12.215908 10.715997 10.528987 0.164791 0.934526 0.66742442E+01 0.63075619E+02 1.626965 1.543279 -1.081993 2.384765 0.997252 3.392206 9.540425 0.484316 1.338191 -0.696001 0.007131 -0.012276 -0.006466 0.015600 0.001211 -0.003777 0.001055 -0.005686 -0.001585 -0.005757 0.002350 0.003407 1.669423 1.435871 -0.227669 -0.074893 2.175492 0.193100 1.396907 0.000000 65 H 11.070190 11.795453 10.352384 0.160261 1.074797 0.81357645E+01 0.79401893E+02 1.678508 1.622359 -1.020072 2.400636 0.999037 3.265433 8.819203 0.517305 1.213184 -0.725744 -0.010659 0.004085 -0.009378 0.014774 0.003969 0.004158 -0.003934 0.005475 0.001945 -0.008463 0.002611 0.005851 1.692247 2.169678 -0.164443 0.186066 1.457908 -0.012483 1.449155 0.000001 66 H 11.929098 11.766651 11.680745 0.160699 0.917761 0.66060116E+01 0.61893410E+02 1.575536 1.511231 -0.812143 2.503773 0.999697 3.253823 8.932709 0.504252 1.296443 -0.705813 0.003076 0.004809 0.013490 0.014649 0.002812 0.001025 0.000107 -0.004099 0.013543 -0.005810 0.001133 0.004677 1.593563 1.337808 -0.038577 -0.114925 1.343897 0.169545 2.098984 0.000000 67 H -6.076440 10.387948 10.571218 0.162287 1.008488 0.75084533E+01 0.73488662E+02 1.749056 1.666702 -1.126039 2.357994 0.996939 3.586019 10.452473 0.451065 1.387384 -0.685910 0.000517 -0.016795 0.007008 0.018206 0.000237 0.004623 -0.004268 -0.008848 -0.008486 -0.008293 0.000453 0.007840 1.790452 1.673875 -0.278405 0.290164 1.942744 -0.354404 1.754737 0.000001 68 H -6.863236 11.762208 10.640323 0.164832 0.858251 0.62193907E+01 0.58021953E+02 1.567532 1.514536 -0.914170 2.462408 0.998628 3.386519 9.610000 0.474700 1.383065 -0.687037 -0.010197 0.009228 0.006646 0.015274 -0.000403 -0.000789 0.003845 -0.001111 0.002594 -0.003392 -0.001098 0.004491 1.591485 1.387628 -0.146776 -0.060040 1.789375 0.332093 1.597454 0.000001 69 H -5.872690 11.477370 9.436736 0.165230 0.921393 0.67363791E+01 0.63319984E+02 1.574322 1.523106 -0.768561 2.528662 0.999874 3.199674 8.751286 0.504576 1.291412 -0.707660 0.005104 0.003484 -0.013665 0.014997 0.003889 -0.003915 -0.001932 0.001496 0.017369 -0.006952 -0.001387 0.008338 1.593646 1.725827 0.267530 -0.268251 1.506710 -0.213991 1.548400 0.000001 70 H 12.208048 9.192096 7.920255 0.160110 0.978403 0.71307072E+01 0.68523258E+02 1.681382 1.597951 -1.033120 2.398962 0.998287 3.442828 9.768564 0.474652 1.342844 -0.695296 -0.001415 -0.013089 0.007257 0.015033 0.002489 0.001712 -0.005824 -0.001157 -0.014120 -0.008560 0.002037 0.006523 1.719361 1.687534 0.472912 -0.088133 2.039406 -0.163089 1.431143 0.000001 71 H 12.776984 9.960117 6.659080 0.166606 1.015291 0.74247497E+01 0.70769954E+02 1.615976 1.548751 -0.915000 2.457588 0.999438 3.138762 8.356336 0.530428 1.211470 -0.726563 0.009445 0.002945 -0.012290 0.015778 0.002279 -0.004316 -0.003494 0.007193 0.005380 -0.006066 -0.001843 0.007909 1.635721 1.342889 0.024747 0.061430 1.320264 0.057062 2.244010 0.000000 72 H 12.193948 10.774710 7.885702 0.170446 0.985871 0.71848154E+01 0.67900727E+02 1.584134 1.525092 -0.924128 2.461482 0.999115 3.074187 8.140867 0.533875 1.213969 -0.726426 -0.002980 0.016248 0.007596 0.018182 -0.004463 -0.000246 0.003019 0.001688 -0.008555 -0.005351 -0.001124 0.006475 1.594244 1.516732 -0.292179 -0.060997 1.862680 0.234494 1.403320 -0.000001 73 H -2.187867 10.318155 13.571547 0.170825 0.953508 0.68858062E+01 0.64098176E+02 1.518985 1.468973 -0.898050 2.470569 0.999412 3.007428 7.788846 0.559901 1.175180 -0.735648 0.011181 0.007251 -0.009858 0.016576 0.000410 -0.004706 0.001634 0.002558 0.005413 -0.004514 -0.001455 0.005969 1.526558 1.483332 0.083259 -0.340357 1.379599 -0.107386 1.716742 0.000001 74 H -3.670562 9.966836 14.007296 0.169077 0.876200 0.64090723E+01 0.60195710E+02 1.585858 1.535301 -0.902354 2.472856 0.998480 3.365634 9.558776 0.472838 1.379186 -0.688052 -0.016625 0.001310 -0.002178 0.016818 -0.002159 0.003666 0.003486 0.005970 -0.008994 -0.007316 0.001258 0.006058 1.603126 1.975239 0.246907 0.261240 1.451871 0.090380 1.382270 0.000001 75 H -2.448039 9.434873 14.859597 0.157062 1.100610 0.81914487E+01 0.80112121E+02 1.702693 1.623679 -1.066342 2.373018 0.999002 3.328194 9.009213 0.518917 1.206899 -0.726412 0.007329 -0.005471 0.009307 0.013049 -0.003806 0.002668 0.001083 0.000138 -0.005925 -0.005129 0.000120 0.005009 1.734884 1.444818 -0.229140 0.163506 2.092610 -0.407396 1.667224 0.000002 76 H 5.789806 -6.823495 15.408601 0.164804 0.934535 0.66741867E+01 0.63073718E+02 1.626835 1.543160 -1.082049 2.384737 0.997253 3.392048 9.539275 0.484397 1.337996 -0.696040 0.008687 0.001085 -0.012906 0.015595 0.000921 -0.004321 0.000280 -0.003485 -0.005417 -0.005751 0.002356 0.003395 1.669285 1.610446 0.187741 -0.386031 1.500484 -0.246938 1.896926 0.000000 77 H 5.807056 -7.104981 16.967313 0.160272 1.074679 0.81347059E+01 0.79389611E+02 1.678428 1.622284 -1.020121 2.400608 0.999037 3.265453 8.819378 0.517298 1.213231 -0.725732 0.009278 -0.003112 0.011057 0.014765 0.000611 0.006897 -0.000066 -0.002169 -0.009399 -0.008472 0.002606 0.005866 1.692165 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0.56359812E+03 0.13996517E+05 10.325745 7.680047 -0.168285 1.935009 0.999456 29.952382 85.629846 0.628443 0.392455 -1.091045 0.049940 0.067062 0.064971 0.105889 0.020025 0.055234 0.025315 0.073622 -0.119447 -0.069524 -0.020115 0.089639 12.889776 13.174813 -3.470967 1.755971 17.151534 3.870070 8.342979 -0.000001 652 N -11.808154 3.738378 18.084519 -0.209495 41.700957 0.53774892E+03 0.13202027E+05 10.065598 7.489908 -0.190792 1.931646 0.999392 29.587716 84.171239 0.637735 0.391205 -1.091644 -0.091146 -0.001606 -0.044826 0.101585 0.032207 0.054599 0.039021 0.004528 -0.022119 -0.057412 -0.027105 0.084517 12.506258 15.148023 -4.702601 2.103403 14.962795 2.245678 7.407956 -0.000001 653 N -7.687663 7.663821 11.523338 -0.209868 41.724466 0.56638210E+03 0.14076724E+05 10.104801 7.709307 -0.182689 1.936371 0.998983 29.745706 84.948808 0.626270 0.393507 -1.090801 0.089703 -0.032298 0.052938 0.109052 -0.052171 0.009171 0.018925 0.043093 -0.161494 -0.065838 -0.017586 0.083424 12.413963 12.097694 -0.960839 4.006059 10.607629 4.960384 14.536568 -0.000002 654 N -6.482385 7.007724 11.688423 -0.221991 44.069898 0.57183775E+03 0.14239003E+05 10.429716 7.719727 -0.109629 1.952486 0.999560 29.972796 85.532068 0.629415 0.390807 -1.093249 -0.088055 0.055481 0.039584 0.111350 -0.052521 0.053561 0.006059 0.065598 -0.101385 -0.076877 -0.017809 0.094686 13.059225 10.860426 -2.328580 1.779773 12.935505 6.819982 15.381744 -0.000003 655 N -6.587351 10.513238 16.431746 -0.220501 43.154793 0.56358210E+03 0.13995996E+05 10.325437 7.679861 -0.168166 1.935054 0.999456 29.951785 85.627291 0.628462 0.392447 -1.091053 0.004799 -0.105731 0.002087 0.105860 0.013859 0.001083 -0.051312 -0.121056 0.040357 -0.069571 -0.019945 0.089516 12.889276 5.811303 0.593547 1.096659 15.084539 2.936967 17.771986 -0.000001 656 N -6.570112 9.257570 16.994188 -0.209503 41.706231 0.53782758E+03 0.13204665E+05 10.067013 7.490902 -0.191025 1.931559 0.999392 29.589752 84.183962 0.637625 0.391252 -1.091593 -0.005482 0.069894 -0.073511 0.101583 -0.001863 0.010633 -0.023113 -0.132940 -0.077261 -0.057450 -0.026873 0.084322 12.507998 5.596011 0.484505 1.198634 12.405473 0.965476 19.522508 -0.000001 657 N 13.051262 4.772308 8.722646 -0.209807 41.718634 0.56628621E+03 0.14073417E+05 10.103019 7.707993 -0.182533 1.936442 0.998983 29.742525 84.930468 0.626419 0.393439 -1.090873 -0.057842 0.074691 0.054442 0.109034 -0.008227 0.016593 0.058695 -0.078487 -0.076919 -0.065865 -0.017739 0.083604 12.411775 19.086500 -0.516993 -0.210783 10.856221 2.931823 7.292603 -0.000002 658 N 12.824007 5.970358 9.373390 -0.222055 44.073951 0.57189093E+03 0.14240723E+05 10.430454 7.720165 -0.109728 1.952440 0.999560 29.974258 85.538696 0.629384 0.390815 -1.093239 -0.029135 -0.103660 -0.028234 0.111316 -0.038803 -0.013840 0.071783 -0.032395 -0.076378 -0.076826 -0.017906 0.094732 13.060316 19.825002 2.792159 1.247469 11.714919 3.523850 7.641028 -0.000003 659 N 7.333626 3.917829 8.709209 -0.220502 43.156129 0.56359811E+03 0.13996516E+05 10.325744 7.680047 -0.168285 1.935009 0.999456 29.952376 85.629823 0.628443 0.392455 -1.091045 0.046580 0.021549 0.092620 0.105889 0.008506 -0.003821 -0.013450 0.045678 0.264890 -0.069524 -0.020115 0.089639 12.889775 18.891307 3.377962 0.276024 6.565071 0.133938 13.212946 -0.000001 660 N 7.460590 3.981014 10.077882 -0.209495 41.700961 0.53774909E+03 0.13202032E+05 10.065598 7.489909 -0.190792 1.931647 0.999392 29.587712 84.171222 0.637735 0.391205 -1.091644 0.028867 0.004413 -0.097297 0.101585 0.004286 0.029757 0.017926 0.036634 0.219808 -0.057412 -0.027105 0.084517 12.506259 17.939119 3.084281 -2.509960 6.233191 -0.696864 13.346466 -0.000001 661 N 9.788056 -4.297778 11.294906 -0.209868 41.724470 0.56638240E+03 0.14076733E+05 10.104803 7.709310 -0.182689 1.936371 0.998983 29.745706 84.948812 0.626270 0.393507 -1.090801 -0.060352 0.008943 0.090388 0.109052 0.039865 -0.039477 -0.020544 0.093553 0.022970 -0.065838 -0.017586 0.083424 12.413965 11.377109 3.501512 0.617907 9.031697 4.104529 16.833088 -0.000002 662 N 8.767726 -4.613628 12.172161 -0.221992 44.069882 0.57183745E+03 0.14238994E+05 10.429711 7.719724 -0.109629 1.952486 0.999560 29.972792 85.532032 0.629415 0.390807 -1.093249 0.081660 0.066543 -0.036090 0.111350 0.020217 -0.059302 0.007557 0.092877 0.132241 -0.076877 -0.017809 0.094686 13.059219 14.168535 5.634249 1.914574 10.521319 4.467386 14.487802 -0.000003 663 N 12.107750 -1.040523 15.470028 -0.220501 43.154807 0.56358229E+03 0.13996002E+05 10.325439 7.679862 -0.168166 1.935054 0.999456 29.951782 85.627279 0.628461 0.392447 -1.091053 -0.101284 0.017167 -0.025560 0.105860 -0.066620 0.017913 0.017309 0.018896 -0.133156 -0.069571 -0.019945 0.089516 12.889279 13.681139 0.393537 4.125359 13.389537 5.577883 11.597162 -0.000001 664 N 10.918146 -0.352285 15.402842 -0.209503 41.706233 0.53782760E+03 0.13204666E+05 10.067013 7.490902 -0.191025 1.931559 0.999392 29.589750 84.183953 0.637625 0.391252 -1.091593 0.067724 -0.072727 -0.021054 0.101583 -0.042106 0.022259 0.007326 0.097071 -0.103270 -0.057450 -0.026873 0.084323 12.507998 11.344354 -0.816093 2.435003 15.048895 6.296790 11.130744 -0.000001 665 N -7.314662 -8.828342 17.499042 -0.209777 41.721894 0.56632680E+03 0.14075129E+05 10.104907 7.709246 -0.182550 1.936438 0.998983 29.744160 84.946147 0.626229 0.393539 -1.090769 0.028523 -0.053963 -0.090360 0.109044 0.001593 0.006362 0.044278 -0.122950 0.022975 -0.065906 -0.017732 0.083638 12.414418 7.091697 1.986645 -3.664191 13.317337 -1.951298 16.834219 -0.000002 666 N 8.401065 12.269854 16.621786 -0.222057 44.072871 0.57187035E+03 0.14240000E+05 10.430073 7.719824 -0.109761 1.952429 0.999560 29.973716 85.534882 0.629427 0.390795 -1.093259 0.035528 0.099150 0.036041 0.111319 -0.013478 -0.026720 0.053567 -0.097635 0.132128 -0.076781 -0.018014 0.094795 13.060011 7.385657 3.236613 -3.574078 17.305715 -3.295095 14.488659 -0.000003 667 N -5.016966 -5.555649 13.323919 -0.220466 43.154688 0.56356413E+03 0.13995499E+05 10.325754 7.679897 -0.168145 1.935069 0.999456 29.951536 85.627627 0.628438 0.392463 -1.091037 0.049969 -0.089815 0.025589 0.105917 -0.057731 -0.010169 -0.022459 0.069091 -0.133223 -0.069311 -0.020209 0.089520 12.890104 13.174806 0.214842 -3.884131 13.897207 -5.749677 11.598298 -0.000001 668 N -3.971558 -6.447809 13.391105 -0.209534 41.707032 0.53782101E+03 0.13204663E+05 10.067913 7.491319 -0.190870 1.931609 0.999393 29.590635 84.191139 0.637538 0.391300 -1.091542 -0.091126 0.039578 0.021010 0.101547 -0.063264 0.000622 -0.023289 -0.022519 -0.103224 -0.057290 -0.027016 0.084306 12.509636 15.152536 0.530051 -5.126402 11.243836 -4.395377 11.132535 -0.000001 669 N 7.985601 8.354174 0.875336 -0.209809 41.722090 0.56633250E+03 0.14075236E+05 10.104711 7.709086 -0.182713 1.936384 0.998983 29.744457 84.945514 0.626262 0.393519 -1.090789 0.089674 -0.029720 -0.054453 0.109040 0.018247 -0.049697 -0.035032 0.071252 -0.077045 -0.065676 -0.017748 0.083424 12.414177 12.097808 -2.989706 -2.835012 17.850875 -0.778563 7.293849 -0.000002 670 N 9.190877 8.539250 0.224593 -0.221993 44.067595 0.57178477E+03 0.14237634E+05 10.430230 7.719899 -0.109392 1.952562 0.999561 29.973347 85.538970 0.629331 0.390861 -1.093190 -0.088043 -0.062032 0.028264 0.111349 -0.020031 -0.072198 -0.010678 0.073964 -0.076379 -0.076652 -0.018020 0.094673 13.060255 10.860659 -0.376910 -2.906531 20.679023 -2.350895 7.641083 -0.000003 671 N 9.085848 2.678706 0.888773 -0.220477 43.151413 0.56352670E+03 0.13994091E+05 10.324492 7.679146 -0.168129 1.935071 0.999456 29.950611 85.618600 0.628541 0.392412 -1.091091 0.004775 0.051090 -0.092639 0.105901 -0.007714 0.011566 0.008300 -0.046151 0.264902 -0.069517 -0.020178 0.089695 12.888240 5.810783 -1.246314 -0.034169 19.642501 -0.305263 13.211436 -0.000001 672 N 1.266499 -8.263111 18.716066 -0.209528 41.703807 0.53778761E+03 0.13203329E+05 10.066332 7.490393 -0.190977 1.931583 0.999392 29.589114 84.178731 0.637681 0.391228 -1.091619 -0.005442 0.028683 0.097269 0.101556 -0.008197 -0.006834 -0.033858 -0.033923 0.219798 -0.057386 -0.027022 0.084407 12.507199 5.595620 -1.280188 -0.179556 18.578824 2.598260 13.347152 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000073 The total net atomic charge of the unit cell is -0.000016 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 355506 The rms potential error without charges in kcal/mol is= 2.61899 The rms potential error with partial charges in kcal/mol is= 1.12734 The RRMSE value at monopole order= 0.43045 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.13404 The RRMSE value at monopole order with cloud penetration is= 0.43301 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48643 The RRMSE value at dipole order= 0.18573 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.48915 The RRMSE value at dipole order with cloud penetration= 0.18677 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.